7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid)

C41H44F6N4O11 — CID 162671798

IUPAC7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2c3c4cc(OCCCN(C)C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H42N4O7.2C2HF3O2/c1-39(2)12-7-15-47-31-20-25-26(21-32(31)48-16-8-13-40(3)4)38-37(44)36-34(25)33(23-9-10-29(45-5)27(42)18-23)35-24-19-30(46-6)28(43)17-22(24)11-14-41(35)36;2*3-2(4,5)1(6)7/h9-11,14,17-21,42-43H,7-8,12-13,15-16H2,1-6H3,(H,38,44);2*(H,6,7)
InChIKeyHLPOFVRAROIJLB-UHFFFAOYSA-N
MW882.81 g/mol
LogP7.11
Rot. Bonds13

About 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid)

7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162671798) has the molecular formula C41H44F6N4O11 and a molecular weight of 882.81 g/mol. Its IUPAC name is 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID162671798
Molecular FormulaC41H44F6N4O11
Molecular Weight882.81 g/mol
Exact Mass882.29
IUPAC Name7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2c3c4cc(OCCCN(C)C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H42N4O7.2C2HF3O2/c1-39(2)12-7-15-47-31-20-25-26(21-32(31)48-16-8-13-40(3)4)38-37(44)36-34(25)33(23-9-10-29(45-5)27(42)18-23)35-24-19-30(46-6)28(43)17-22(24)11-14-41(35)36;2*3-2(4,5)1(6)7/h9-11,14,17-21,42-43H,7-8,12-13,15-16H2,1-6H3,(H,38,44);2*(H,6,7)
InChIKeyHLPOFVRAROIJLB-UHFFFAOYSA-N
XLogP7.11
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.81
LogP ≤ 57.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid) (CID 162671798) is 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid) is COc1ccc(-c2c3c4cc(OCCCN(C)C)c(OCCCN(C)C)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HLPOFVRAROIJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O7.2C2HF3O2/c1-39(2)12-7-15-47-31-20-25-26(21-32(31)48-16-8-13-40(3)4)38-37(44)36-34(25)33(23-9-10-29(45-5)27(42)18-23)35-24-19-30(46-6)28(43)17-22(24)11-14-41(35)36;2*3-2(4,5)1(6)7/h9-11,14,17-21,42-43H,7-8,12-13,15-16H2,1-6H3,(H,38,44);2*(H,6,7).
What are the key properties of 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid)?
7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 882.81 g/mol, XLogP of 7.11, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis[3-(dimethylamino)propoxy]-17-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-16-methoxy-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162671798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).